2-(2,3-dihydro-1H-inden-1-yl)-N-(piperidin-4-yl)-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 444436
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: C(=O)(N(Cc1cnccc1)C1CCNCC1)CC1c2c(CC1)cccc2
• Canonical SMILES: O=C(N(C1CCNCC1)Cc1cccnc1)CC1CCc2c1cccc2
• InChI: InChI=1S/C22H27N3O/c26-22(14-19-8-7-18-5-1-2-6-21(18)19)25(20-9-12-23-13-10-20)16-17-4-3-11-24-15-17/h1-6,11,15,19-20,23H,7-10,12-14,16H2
• InChIKey: JXGYWQHBECFMJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-N-(piperidin-4-yl)-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-N-(piperidin-4-yl)-N-(pyridin-3-ylmethyl)acetamide
• 别名: 2-(2,3-dihydro-1H-inden-1-yl)-N-4-piperidinyl-N-(3-pyridinylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1091822
• LogD (pH = 7.4): -0.35301697
• Log P: 2.1832457
• 摩尔折射率: 103.9819 cm^3
• 极化性: 40.49184 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.44
• LOG S: -2.53
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5